Detailed information for compound 1887235

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.417 | Formula: C20H25NO4
  • H donors: 1 H acceptors: 3 LogP: 3.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC/C(=N/Cc1ccccc1)/C1=C(O)C(C(CC1=O)(C)C)C(=O)OC
  • InChi: 1S/C20H25NO4/c1-5-14(21-12-13-9-7-6-8-10-13)16-15(22)11-20(2,3)17(18(16)23)19(24)25-4/h6-10,17,23H,5,11-12H2,1-4H3/b21-14-
  • InChiKey: VFKNCFQCOGLICZ-STZFKDTASA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1263 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.1843 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.095 0.4744
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1263 0.2538
Schistosoma mansoni gliotactin 0.0066 0.1066 0.0713
Loa Loa (eye worm) hypothetical protein 0.0066 0.1066 0.1066
Brugia malayi Carboxylesterase family protein 0.0066 0.1066 0.1066
Onchocerca volvulus 0.0066 0.1066 0.5
Loa Loa (eye worm) carboxylesterase 0.0066 0.1066 0.1066
Loa Loa (eye worm) hypothetical protein 0.0094 0.1843 0.1843
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.1843 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0903 0.0903
Loa Loa (eye worm) hypothetical protein 0.0066 0.1066 0.1066
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.1843 1
Brugia malayi Carboxylesterase family protein 0.0066 0.1066 0.1066
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0903 0.0903
Loa Loa (eye worm) hypothetical protein 0.0041 0.038 0.038
Loa Loa (eye worm) hypothetical protein 0.0391 1 1
Echinococcus multilocularis neuroligin 0.0066 0.1066 0.0324
Loa Loa (eye worm) hypothetical protein 0.0066 0.1066 0.1066
Loa Loa (eye worm) hypothetical protein 0.006 0.0903 0.0903
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0066 0.1066 0.0324
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.1843 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0066 0.1066 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0066 0.1066 0.3716
Onchocerca volvulus 0.0066 0.1066 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0391 1 1
Schistosoma mansoni acetylcholinesterase 0.0066 0.1066 0.0713
Brugia malayi Carboxylesterase family protein 0.0066 0.1066 0.1066
Brugia malayi Carboxylesterase family protein 0.0066 0.1066 0.1066
Echinococcus multilocularis para nitrobenzyl esterase 0.0066 0.1066 0.0324
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1263 0.2538
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0066 0.1066 0.0713
Loa Loa (eye worm) hypothetical protein 0.0391 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1263 0.0538
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.1843 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.095 0.0198
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0066 0.1066 0.0713
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1263 0.0538
Loa Loa (eye worm) carboxylesterase 0.0066 0.1066 0.1066
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0066 0.1066 0.0324
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1263 0.0918
Echinococcus granulosus carboxylesterase 5A 0.0391 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0066 0.1066 0.0324
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0066 0.1066 0.5
Echinococcus granulosus neuroligin 0.0066 0.1066 0.0324
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0066 0.1066 0.3716
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.1843 0.5
Echinococcus multilocularis acetylcholinesterase 0.0391 1 1
Brugia malayi hypothetical protein 0.0066 0.1066 0.1066
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.1843 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.1843 0.1521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0767 0.0402
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.1843 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0066 0.1066 0.3716
Echinococcus multilocularis carboxylesterase 5A 0.0391 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0767 0.0402
Echinococcus multilocularis BC026374 protein (S09 family) 0.0066 0.1066 0.0324
Echinococcus multilocularis acetylcholinesterase 0.0391 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0066 0.1066 0.0713
Echinococcus granulosus para nitrobenzyl esterase 0.0066 0.1066 0.0324
Brugia malayi Probable ClpP-like protease 0.0094 0.1843 0.1843
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.038 0.038
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1263 0.0918
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1263 0.2538
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1263 0.659
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.1843 0.1166
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.1843 1
Onchocerca volvulus 0.0066 0.1066 0.5
Loa Loa (eye worm) carboxylesterase 0.0391 1 1
Onchocerca volvulus 0.0066 0.1066 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.095 0.0198
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0903 0.0903
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.1843 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1066 0.1066
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.1843 0.1166
Loa Loa (eye worm) hypothetical protein 0.0066 0.1066 0.1066
Loa Loa (eye worm) hypothetical protein 0.0066 0.1066 0.1066
Schistosoma mansoni BC026374 protein (S09 family) 0.0066 0.1066 0.0713
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0066 0.1066 0.0713
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0767 0.0767
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0767 0.0767
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1263 0.5
Onchocerca volvulus 0.0066 0.1066 0.5
Echinococcus granulosus acetylcholinesterase 0.0391 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.1843 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0391 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0767 0.0402
Loa Loa (eye worm) hypothetical protein 0.0066 0.1066 0.1066
Brugia malayi Carboxylesterase family protein 0.0391 1 1
Echinococcus granulosus acetylcholinesterase 0.0391 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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